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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011505
loop_
_publ_author_name
'Matsushita, Y.'
'Takeuchi, Y.'
_publ_section_title
;
 Refinement of the crystal structure of hutchinsonite, TlPbAs5S9
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              475
_journal_page_last               478
_journal_volume                  209
_journal_year                    1994
_chemical_formula_sum            'As4.782 Pb S9 Sb0.218 Tl'
_chemical_name_mineral           Hutchinsonite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.786
_cell_length_b                   35.3890
_cell_length_c                   8.141
_cell_volume                     3107.467
_database_code_amcsd             0011062
_exptl_crystal_density_diffrn    4.638
_cod_original_formula_sum        'Pb Tl As4.782 Sb.218 S9'
_cod_database_code               9011505
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
PbM1 0.36090 0.24688 0.10582 1.00000 0.01317
TlM2 0.33847 0.12202 0.63384 1.00000 0.02305
As1 0.11100 0.19488 0.70450 1.00000 0.00937
As2 0.10210 0.18479 0.12620 0.94490 0.00836
Sb2 0.10210 0.18479 0.12620 0.05510 0.00836
As3 0.43470 0.11605 0.13310 0.83680 0.00950
Sb3 0.43470 0.11605 0.13310 0.16320 0.00950
As4 0.13670 0.04815 0.21610 1.00000 0.01216
As5 0.38230 0.02875 0.95440 1.00000 0.01001
S1 0.39750 0.18930 0.36480 1.00000 0.01140
S2 0.41190 0.19060 0.86370 1.00000 0.01267
S3 0.11500 0.25409 0.36960 1.00000 0.01013
S4 0.13030 0.13740 0.32370 1.00000 0.01267
S5 0.11560 0.14665 0.89600 1.00000 0.01267
S6 0.38760 0.01500 0.68530 1.00000 0.01900
S7 0.19490 0.05700 0.95290 1.00000 0.02280
S8 0.43720 0.06700 0.32670 1.00000 0.01393
S9 0.00760 0.07960 0.58510 1.00000 0.01520